Results 261 to 270 of about 2,867,791 (321)

Color Routing and Beam Steering of Single‐Molecule Emission with a Spherical Silicon Nanoantenna

Advanced Functional Materials, EarlyView.
We experimentally demonstrate broadband directional emission from single molecules using a single spherical silicon nanoparticle assembled via DNA origami. By varying nanoparticle (NP) size and emitter position, we achieve unidirectional emission, beam steering, and color routing at the nanoscale, revealing modal interference as the underlying ...
María Sanz‐Paz, Nicole Siegel, Guillermo Serrera, Javier González‐Colsa, Fangjia Zhu, Karol Kołątaj, Minoru Fujii, Hiroshi Sugimoto, Pablo Albella, Guillermo P. Acuna   +9 more
wiley   +1 more source

Interacting topological quantum chemistry in 2D with many-body real space invariants. [PDF]

Nat Commun
Herzog-Arbeitman J, Bernevig BA, Song ZD.   +2 more
europepmc   +1 more source

Artificial Intelligence as the Next Visionary in Liquid Crystal Research

Advanced Functional Materials, EarlyView.
The functions of AI in the research laboratory are becoming increasingly sophisticated, allowing the entire process of hypothesis formulation, material design, synthesis, experimental design, and reiterative testing to be automated. In our work, we conceive how the incorporation of AI in the laboratory environment will transform the role and ...
Mert O. Astam, Ouassim L'Karkouri, Danqing Liu   +2 more
wiley   +1 more source

Theoretical Evaluation of Complex Dielectric Constant for Gamma Relaxation of Poly(methyl methacrylate), A Study of Quantum Chemistry and Linear Response Theory. [PDF]

ACS Omega
Okude S, Shen J, Nakamura S.
europepmc   +1 more source

A Chemoinformatics Investigation of Spectral and Quantum Chemistry Patterns for Discovering New Drug Leads from Natural Products Targeting the PD-1/PD-L1 Immune Checkpoint, with a Particular Focus on Naturally Occurring Marine Products. [PDF]

Mar Drugs
Rabelo H, Tsimiante A, Binev Y, Pereira F.   +3 more
europepmc   +1 more source

Potential new cancer biomarkers revealed by quantum chemistry associated with bioinformatics in the study of selectin polymorphisms. [PDF]

Heliyon
Rabi LT, Valente DZ, de Souza Teixeira E, Peres KC, de Oliveira Almeida M, Bufalo NE, Ward LS.   +6 more
europepmc   +1 more source

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Quantum Chemistry

Redrawing the atomic nucleus into a crystalline structure made of hexagonal proton-neutron relationships where the elegance, the structural simplicity of that crystalline structure of the atomic nucleus, gave new and promising insights into its inner workings.
Amita Dua, Chayannika Singh
semanticscholar   +4 more sources

Ab initio quantum chemistry with neural-network wavefunctions

Nature Reviews Chemistry, 2022
Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery.
J. Hermann, J. Spencer, Kenny Choo, Antonio Mezzacapo, W. Foulkes, David Pfau, Giuseppe Carleo, Frank No'e   +7 more
semanticscholar   +1 more source

Haptic quantum chemistry

Journal of Computational Chemistry, 2009
AbstractWe present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions. This allows one to screen the profile of potential energy surfaces for the study of reaction mechanisms. For this, we have developed a interface between the user and a virtual laboratory by means of a force‐feedback ...
Konrad H, Marti, Markus, Reiher
openaire   +2 more sources

Autoregressive neural-network wavefunctions for ab initio quantum chemistry

Nature Machine Intelligence, 2021
In recent years, neural-network quantum states have emerged as powerful tools for the study of quantum many-body systems. Electronic structure calculations are one such canonical many-body problem that have attracted sustained research efforts spanning ...
T. Barrett, A. Malyshev, A. Lvovsky
semanticscholar   +1 more source